First-Principles Study of Sulfur Dioxide Sensor Based on Phosphorenes

Abstract

The adsorption behaviors of sulfur dioxide (SO2) gas molecule over pristine, boron-, silicon-, sulfur-, and nitrogen-doped phosphorenes are theoretically studied using first-principles approach based on density-functional theory. The adsorption energy ( $E_{a}$ ), adsorption distance ( $d$ ), and Mulliken charge ( $Q$ ) of SO2 molecules adsorbed on the different phosphorenes are calculated. The simulation results demonstrate that pristine phosphorene is sensitive to SO2 gas molecule with a moderate adsorption energy and an excellent charge transfer, while evidence of negative effect is observed during doping with S and N. We also observe that B- or Si-doped phosphorene exhibits extremely high reactivity toward SO2 with a stronger adsorption energy, indicating that they are not suitable for use as SO2 sensors, but have potential applications in the development of metal-free catalysts for SO2. Therefore, we suggest that pristine phosphorene could be an excellent candidate as sensor for the polluting gas SO2.